5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]

C24H28 — CID 173380793

IUPAC5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
SMILESCCCCc1cccc2cc3c(cc12)C1(CCC3)CC2=CCC1C2
InChIInChI=1S/C24H28/c1-2-3-6-18-7-4-8-19-14-20-9-5-12-24(23(20)15-22(18)19)16-17-10-11-21(24)13-17/h4,7-8,10,14-15,21H,2-3,5-6,9,11-13,16H2,1H3
InChIKeyIOUVYHOPPQDEKX-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.50
Rot. Bonds3

About 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]

5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene] (PubChem CID 173380793) has the molecular formula C24H28 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene].

Molecular Properties

Compound Name5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
PubChem CID173380793
Molecular FormulaC24H28
Molecular Weight316.49 g/mol
Exact Mass316.22
IUPAC Name5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
SMILESCCCCc1cccc2cc3c(cc12)C1(CCC3)CC2=CCC1C2
InChIInChI=1S/C24H28/c1-2-3-6-18-7-4-8-19-14-20-9-5-12-24(23(20)15-22(18)19)16-17-10-11-21(24)13-17/h4,7-8,10,14-15,21H,2-3,5-6,9,11-13,16H2,1H3
InChIKeyIOUVYHOPPQDEKX-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]?
The IUPAC name of 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene] (CID 173380793) is 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene].
What is the SMILES notation for 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]?
The canonical SMILES for 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene] is CCCCc1cccc2cc3c(cc12)C1(CCC3)CC2=CCC1C2.
What is the InChIKey of 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]?
The InChIKey is IOUVYHOPPQDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28/c1-2-3-6-18-7-4-8-19-14-20-9-5-12-24(23(20)15-22(18)19)16-17-10-11-21(24)13-17/h4,7-8,10,14-15,21H,2-3,5-6,9,11-13,16H2,1H3.
What are the key properties of 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]?
5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene] has a molecular weight of 316.49 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene] is sourced from PubChem (CID 173380793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).